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5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid

C25H35N5O5Si — CID 151131557

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid
SMILESCC1(C)c2nn(C(=O)O)c(NC(=O)C3([Si](C)(C)C)CCC3)c2CN1C(=O)NC(CO)c1ccccc1
InChIInChI=1S/C25H35N5O5Si/c1-24(2)19-17(14-29(24)22(33)26-18(15-31)16-10-7-6-8-11-16)20(30(28-19)23(34)35)27-21(32)25(12-9-13-25)36(3,4)5/h6-8,10-11,18,31H,9,12-15H2,1-5H3,(H,26,33)(H,27,32)(H,34,35)
InChIKeyMUIFEZBPZRPQFT-UHFFFAOYSA-N
MW513.67 g/mol
LogP4.10
Rot. Bonds6

About 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid

5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid (PubChem CID 151131557) has the molecular formula C25H35N5O5Si and a molecular weight of 513.67 g/mol. Its IUPAC name is 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid
PubChem CID151131557
Molecular FormulaC25H35N5O5Si
Molecular Weight513.67 g/mol
Exact Mass513.24
IUPAC Name5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid
SMILESCC1(C)c2nn(C(=O)O)c(NC(=O)C3([Si](C)(C)C)CCC3)c2CN1C(=O)NC(CO)c1ccccc1
InChIInChI=1S/C25H35N5O5Si/c1-24(2)19-17(14-29(24)22(33)26-18(15-31)16-10-7-6-8-11-16)20(30(28-19)23(34)35)27-21(32)25(12-9-13-25)36(3,4)5/h6-8,10-11,18,31H,9,12-15H2,1-5H3,(H,26,33)(H,27,32)(H,34,35)
InChIKeyMUIFEZBPZRPQFT-UHFFFAOYSA-N
XLogP4.10
TPSA136.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid?
The IUPAC name of 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid (CID 151131557) is 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid.
What is the SMILES notation for 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid?
The canonical SMILES for 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid is CC1(C)c2nn(C(=O)O)c(NC(=O)C3([Si](C)(C)C)CCC3)c2CN1C(=O)NC(CO)c1ccccc1.
What is the InChIKey of 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid?
The InChIKey is MUIFEZBPZRPQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O5Si/c1-24(2)19-17(14-29(24)22(33)26-18(15-31)16-10-7-6-8-11-16)20(30(28-19)23(34)35)27-21(32)25(12-9-13-25)36(3,4)5/h6-8,10-11,18,31H,9,12-15H2,1-5H3,(H,26,33)(H,27,32)(H,34,35).
What are the key properties of 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid?
5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid has a molecular weight of 513.67 g/mol, XLogP of 4.10, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid is sourced from PubChem (CID 151131557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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